ID: ALA4203885
Chembl Id: CHEMBL4203885
PubChem CID: 102358439
Max Phase: Preclinical
Molecular Formula: C17H18N4O
Molecular Weight: 294.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccccc1C1CC(c2ccccc2)=NN1C(=N)N
Standard InChI: InChI=1S/C17H18N4O/c1-22-16-10-6-5-9-13(16)15-11-14(20-21(15)17(18)19)12-7-3-2-4-8-12/h2-10,15H,11H2,1H3,(H3,18,19)
Standard InChI Key: LJLLTQNLWPDNNO-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 294.36 | Molecular Weight (Monoisotopic): 294.1481 | AlogP: 2.74 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.70 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.55 | CX LogP: 2.48 | CX LogD: 1.33 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.67 | Np Likeness Score: -0.80 |
| 1. Faria JV, Vegi PF, Miguita AGC, Dos Santos MS, Boechat N, Bernardino AMR.. (2017) Recently reported biological activities of pyrazole compounds., 25 (21): [PMID:28988624] [10.1016/j.bmc.2017.09.035] |
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